(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid

C15H16ClN3O3 — CID 97215063

IUPAC(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2Cl)n(C)n1
InChIInChI=1S/C15H16ClN3O3/c1-9-7-13(19(2)18-9)15(22)17-12(8-14(20)21)10-5-3-4-6-11(10)16/h3-7,12H,8H2,1-2H3,(H,17,22)(H,20,21)/t12-/m1/s1
InChIKeyNBROUXZCASGVND-GFCCVEGCSA-N
MW321.76 g/mol
LogP2.33
Rot. Bonds5

About (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid

(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 97215063) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
PubChem CID97215063
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2Cl)n(C)n1
InChIInChI=1S/C15H16ClN3O3/c1-9-7-13(19(2)18-9)15(22)17-12(8-14(20)21)10-5-3-4-6-11(10)16/h3-7,12H,8H2,1-2H3,(H,17,22)(H,20,21)/t12-/m1/s1
InChIKeyNBROUXZCASGVND-GFCCVEGCSA-N
XLogP2.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-2,5-dimethylpyrazole-3-carboxamide
CID 87023695
(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 97233551
(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
CID 94022754
2-(2-chlorophenyl)-3-(2,5-dimethylpyrazol-3-yl)propanoic acid
CID 79439265
(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 95770938
(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
N-(1-chloro-3-phenylpropan-2-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 114300362
(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 94182414
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 107861204
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
3-(2-chlorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)propanoic acid
CID 75421347
(3S)-3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71240310

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid (CID 97215063) is (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid is Cc1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2Cl)n(C)n1.
What is the InChIKey of (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is NBROUXZCASGVND-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9-7-13(19(2)18-9)15(22)17-12(8-14(20)21)10-5-3-4-6-11(10)16/h3-7,12H,8H2,1-2H3,(H,17,22)(H,20,21)/t12-/m1/s1.
What are the key properties of (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid?
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 97215063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).